GENERAL INFO

Title: 000041904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.746273744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 -0.0838 -0.0070 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4625 -80.3590 -86.9704 -0.0985 0.4045 0.6446

JOB |

Energies

Energy Value Units
SCF Done: -560.746275682 Eh
Zero-point correction 0.289734 Eh
Thermal correction to Energy 0.303002 Eh
Thermal correction to Enthalpy 0.303946 Eh
Thermal correction to Gibbs Free Energy 0.251360 Eh
Sum of electronic and zero-point Energies -560.456541 Eh
Sum of electronic and thermal Energies -560.443273 Eh
Sum of electronic and thermal Enthalpies -560.442329 Eh
Sum of electronic and thermal Free Energies -560.494916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6054 0.0791 0.0160 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9671 -80.3453 -86.9863 0.1149 -0.3753 0.5861

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